propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H34F2N5O9P — CID 86269121

About propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 86269121) has the molecular formula C25H34F2N5O9P and a molecular weight of 617.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 86269121
• Molecular Formula: C25H34F2N5O9P
• Molecular Weight: 617.54 g/mol
• Exact Mass: 617.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1OC(=O)CN(C)C)Oc1ccccc1
• InChI: InChI=1S/C25H34F2N5O9P/c1-15(2)38-22(34)16(3)30-42(36,41-17-9-7-6-8-10-17)37-14-18-21(40-20(33)13-31(4)5)25(26,27)23(39-18)32-12-11-19(28)29-24(32)35/h6-12,15-16,18,21,23H,13-14H2,1-5H3,(H,30,36)(H2,28,29,35)/t16-,18+,21+,23+,42?/m0/s1
• InChIKey: OIHXSHVGRRSUSI-XLPXTMBUSA-N
• XLogP: 1.97
• TPSA: 173.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 86269121) is propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1OC(=O)CN(C)C)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is OIHXSHVGRRSUSI-XLPXTMBUSA-N. The full InChI is InChI=1S/C25H34F2N5O9P/c1-15(2)38-22(34)16(3)30-42(36,41-17-9-7-6-8-10-17)37-14-18-21(40-20(33)13-31(4)5)25(26,27)23(39-18)32-12-11-19(28)29-24(32)35/h6-12,15-16,18,21,23H,13-14H2,1-5H3,(H,30,36)(H2,28,29,35)/t16-,18+,21+,23+,42?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 617.54 g/mol, XLogP of 1.97, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-(dimethylamino)acetyl]oxy-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 86269121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).